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CHEMDIV-ZINC06738014

 MMsINC code: MMs01006296
Type: Ionized
Formula: C22H25N4O3+
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCCOC)cc2N1CC[NH+](CC1)C
InChI:   InChI=1/C22H24N4O3/c1-25-8-10-26(11-9-25)17-13-16(23-7-12-28-2)18-19-20(17)24-29-22(19)15-6-4-3-5-14(15)21(18)27/h3-6,13,23H,7-12H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=152.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.467 g/mol  logS: -4.58925  SlogP: 1.4322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449043  Sterimol/B1: 2.29485  Sterimol/B2: 4.83431  Sterimol/B3: 7.11422
  Sterimol/B4: 7.97803  Sterimol/L: 15.9517 
 
 Surface and Volume Properties
  Accessible surface: 662.367  Positive charged surface: 518.382  Negative charged surface: 138.674  Volume: 379.5
  Hydrophobic surface: 536.56  Hydrophilic surface: 125.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01006295
CHEMDIV-ZINC06738014